(6R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-[(5,5-dimethyl-1,3-dioxan-2-yl)methyl]-5,5-dimethylcyclohex-2-en-1-one

C22H40O4Si — CID 102509016

IUPAC(6R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-[(5,5-dimethyl-1,3-dioxan-2-yl)methyl]-5,5-dimethylcyclohex-2-en-1-one
SMILESCC1(C)COC(C[C@H]2C(=O)C(CO[Si](C)(C)C(C)(C)C)=CCC2(C)C)OC1
InChIInChI=1S/C22H40O4Si/c1-20(2,3)27(8,9)26-13-16-10-11-22(6,7)17(19(16)23)12-18-24-14-21(4,5)15-25-18/h10,17-18H,11-15H2,1-9H3/t17-/m0/s1
InChIKeyBGUFLKWDZJJRHH-KRWDZBQOSA-N
MW396.64 g/mol
LogP5.34
Rot. Bonds5

About (6R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-[(5,5-dimethyl-1,3-dioxan-2-yl)methyl]-5,5-dimethylcyclohex-2-en-1-one

(6R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-[(5,5-dimethyl-1,3-dioxan-2-yl)methyl]-5,5-dimethylcyclohex-2-en-1-one (PubChem CID 102509016) has the molecular formula C22H40O4Si and a molecular weight of 396.64 g/mol. Its IUPAC name is (6R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-[(5,5-dimethyl-1,3-dioxan-2-yl)methyl]-5,5-dimethylcyclohex-2-en-1-one.

Molecular Properties

Compound Name(6R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-[(5,5-dimethyl-1,3-dioxan-2-yl)methyl]-5,5-dimethylcyclohex-2-en-1-one
PubChem CID102509016
Molecular FormulaC22H40O4Si
Molecular Weight396.64 g/mol
Exact Mass396.27
IUPAC Name(6R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-[(5,5-dimethyl-1,3-dioxan-2-yl)methyl]-5,5-dimethylcyclohex-2-en-1-one
SMILESCC1(C)COC(C[C@H]2C(=O)C(CO[Si](C)(C)C(C)(C)C)=CCC2(C)C)OC1
InChIInChI=1S/C22H40O4Si/c1-20(2,3)27(8,9)26-13-16-10-11-22(6,7)17(19(16)23)12-18-24-14-21(4,5)15-25-18/h10,17-18H,11-15H2,1-9H3/t17-/m0/s1
InChIKeyBGUFLKWDZJJRHH-KRWDZBQOSA-N
XLogP5.34
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.64
LogP ≤ 55.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (6R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-[(5,5-dimethyl-1,3-dioxan-2-yl)methyl]-5,5-dimethylcyclohex-2-en-1-one?
The IUPAC name of (6R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-[(5,5-dimethyl-1,3-dioxan-2-yl)methyl]-5,5-dimethylcyclohex-2-en-1-one (CID 102509016) is (6R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-[(5,5-dimethyl-1,3-dioxan-2-yl)methyl]-5,5-dimethylcyclohex-2-en-1-one.
What is the SMILES notation for (6R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-[(5,5-dimethyl-1,3-dioxan-2-yl)methyl]-5,5-dimethylcyclohex-2-en-1-one?
The canonical SMILES for (6R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-[(5,5-dimethyl-1,3-dioxan-2-yl)methyl]-5,5-dimethylcyclohex-2-en-1-one is CC1(C)COC(C[C@H]2C(=O)C(CO[Si](C)(C)C(C)(C)C)=CCC2(C)C)OC1.
What is the InChIKey of (6R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-[(5,5-dimethyl-1,3-dioxan-2-yl)methyl]-5,5-dimethylcyclohex-2-en-1-one?
The InChIKey is BGUFLKWDZJJRHH-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H40O4Si/c1-20(2,3)27(8,9)26-13-16-10-11-22(6,7)17(19(16)23)12-18-24-14-21(4,5)15-25-18/h10,17-18H,11-15H2,1-9H3/t17-/m0/s1.
What are the key properties of (6R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-[(5,5-dimethyl-1,3-dioxan-2-yl)methyl]-5,5-dimethylcyclohex-2-en-1-one?
(6R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-[(5,5-dimethyl-1,3-dioxan-2-yl)methyl]-5,5-dimethylcyclohex-2-en-1-one has a molecular weight of 396.64 g/mol, XLogP of 5.34, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-[(5,5-dimethyl-1,3-dioxan-2-yl)methyl]-5,5-dimethylcyclohex-2-en-1-one is sourced from PubChem (CID 102509016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).